ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate

C8H9F2NO2S — CID 165464302

IUPACethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)Cc1cnsc1
InChIInChI=1S/C8H9F2NO2S/c1-2-13-7(12)8(9,10)3-6-4-11-14-5-6/h4-5H,2-3H2,1H3
InChIKeyHHORBAMMSZMIBP-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.88
Rot. Bonds4

About ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate

ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate (PubChem CID 165464302) has the molecular formula C8H9F2NO2S and a molecular weight of 221.23 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate
PubChem CID165464302
Molecular FormulaC8H9F2NO2S
Molecular Weight221.23 g/mol
Exact Mass221.03
IUPAC Nameethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)Cc1cnsc1
InChIInChI=1S/C8H9F2NO2S/c1-2-13-7(12)8(9,10)3-6-4-11-14-5-6/h4-5H,2-3H2,1H3
InChIKeyHHORBAMMSZMIBP-UHFFFAOYSA-N
XLogP1.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate (CID 165464302) is ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate is CCOC(=O)C(F)(F)Cc1cnsc1.
What is the InChIKey of ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate?
The InChIKey is HHORBAMMSZMIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2S/c1-2-13-7(12)8(9,10)3-6-4-11-14-5-6/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate?
ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate has a molecular weight of 221.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(1,2-thiazol-4-yl)propanoate is sourced from PubChem (CID 165464302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).